Synthesis and single-crystal structure determination of the zinc nitride halides Zn2NX (X=Cl, Br, I)

Zn2NCl, Zn2NBr, and Zn2NI have been synthesized, and their crystal structures (Cl and Br phases: Pna21; I phase: Pnma) have been determined from XRD; the direct band gap of Zn2NCl is theoretically (HSE06 hybrid functional) predicted as 3.7 eV.